5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridin-2-amine

• ChemBase编号: 613596
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: n1c(noc1c1cnc(NCc2nc3n(c2)ccs3)cc1)C1CC1
• Canonical SMILES: c1cn2c(s1)nc(c2)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C16H14N6OS/c1-2-10(1)14-20-15(23-21-14)11-3-4-13(17-7-11)18-8-12-9-22-5-6-24-16(22)19-12/h3-7,9-10H,1-2,8H2,(H,17,18)
• InChIKey: IWJJLIHHJNWWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.252777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.694144
• LogD (pH = 7.4): 2.8119333
• Log P: 2.8136394
• 摩尔折射率: 113.6945 cm^3
• 极化性: 33.793213 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.39
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5